1-(2,6-dimethylphenyl)-3-(N'-pentan-2-ylcarbamimidoyl)urea;hydrochloride

C15H25ClN4O — CID 70615053

IUPAC1-(2,6-dimethylphenyl)-3-(N'-pentan-2-ylcarbamimidoyl)urea;hydrochloride
SMILESCCCC(C)/N=C(\N)NC(=O)Nc1c(C)cccc1C.Cl
InChIInChI=1S/C15H24N4O.ClH/c1-5-7-12(4)17-14(16)19-15(20)18-13-10(2)8-6-9-11(13)3;/h6,8-9,12H,5,7H2,1-4H3,(H4,16,17,18,19,20);1H
InChIKeyIOGJEPXNENQAMF-UHFFFAOYSA-N
MW312.85 g/mol
LogP3.35
Rot. Bonds4

About 1-(2,6-dimethylphenyl)-3-(N'-pentan-2-ylcarbamimidoyl)urea;hydrochloride

1-(2,6-dimethylphenyl)-3-(N'-pentan-2-ylcarbamimidoyl)urea;hydrochloride (PubChem CID 70615053) has the molecular formula C15H25ClN4O and a molecular weight of 312.85 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-(N'-pentan-2-ylcarbamimidoyl)urea;hydrochloride.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-3-(N'-pentan-2-ylcarbamimidoyl)urea;hydrochloride
PubChem CID70615053
Molecular FormulaC15H25ClN4O
Molecular Weight312.85 g/mol
Exact Mass312.17
IUPAC Name1-(2,6-dimethylphenyl)-3-(N'-pentan-2-ylcarbamimidoyl)urea;hydrochloride
SMILESCCCC(C)/N=C(\N)NC(=O)Nc1c(C)cccc1C.Cl
InChIInChI=1S/C15H24N4O.ClH/c1-5-7-12(4)17-14(16)19-15(20)18-13-10(2)8-6-9-11(13)3;/h6,8-9,12H,5,7H2,1-4H3,(H4,16,17,18,19,20);1H
InChIKeyIOGJEPXNENQAMF-UHFFFAOYSA-N
XLogP3.35
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.85
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(N'-butylcarbamimidoyl)-3-(2,6-dimethylphenyl)urea
CID 13023382
1-(2,6-dimethylphenyl)-3-(N'-methylcarbamimidoyl)urea chloride
CID 53351559
1-[N'-(2,6-diethylphenyl)carbamimidoyl]-3-(2,6-dimethylphenyl)urea
CID 135823938
1-(2-ethyl-6-methylphenyl)-3-(N'-methylcarbamimidoyl)urea
CID 3049597
N-(2,6-dimethylphenyl)-2-methylpentanamide
CID 2890749
1-(2-chloro-6-methylphenyl)-3-(N'-ethylcarbamimidoyl)urea
CID 13023376
1-[amino-(2,6-dimethylanilino)methylidene]-2-butan-2-ylguanidine
CID 54537324
2-chloro-N-[(2,6-dimethylphenyl)carbamoyl]propanamide
CID 43146320
1-(2-methoxy-6-methylphenyl)-3-(N'-methylcarbamimidoyl)urea;hydrochloride
CID 3049570
[1-(2,6-dimethylanilino)-1-oxopentan-2-yl]-dimethyl-sulfidophosphanium;yttrium
CID 156737684
1-(2-chloro-6-methylphenyl)-3-(N'-methoxycarbamimidoyl)urea;hydrochloride
CID 158055964
1-(2,6-dimethylphenyl)-2-ethylguanidine
CID 62378906

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-3-(N'-pentan-2-ylcarbamimidoyl)urea;hydrochloride?
The IUPAC name of 1-(2,6-dimethylphenyl)-3-(N'-pentan-2-ylcarbamimidoyl)urea;hydrochloride (CID 70615053) is 1-(2,6-dimethylphenyl)-3-(N'-pentan-2-ylcarbamimidoyl)urea;hydrochloride.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-(N'-pentan-2-ylcarbamimidoyl)urea;hydrochloride?
The canonical SMILES for 1-(2,6-dimethylphenyl)-3-(N'-pentan-2-ylcarbamimidoyl)urea;hydrochloride is CCCC(C)/N=C(\N)NC(=O)Nc1c(C)cccc1C.Cl.
What is the InChIKey of 1-(2,6-dimethylphenyl)-3-(N'-pentan-2-ylcarbamimidoyl)urea;hydrochloride?
The InChIKey is IOGJEPXNENQAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O.ClH/c1-5-7-12(4)17-14(16)19-15(20)18-13-10(2)8-6-9-11(13)3;/h6,8-9,12H,5,7H2,1-4H3,(H4,16,17,18,19,20);1H.
What are the key properties of 1-(2,6-dimethylphenyl)-3-(N'-pentan-2-ylcarbamimidoyl)urea;hydrochloride?
1-(2,6-dimethylphenyl)-3-(N'-pentan-2-ylcarbamimidoyl)urea;hydrochloride has a molecular weight of 312.85 g/mol, XLogP of 3.35, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-3-(N'-pentan-2-ylcarbamimidoyl)urea;hydrochloride is sourced from PubChem (CID 70615053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).